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Lab4_results - Michael Butler Experiment4: MichaelButler...

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Michael Butler 10/22/2010 Experiment 4:  Using Molecular Modeling Software to Compute Molecular Orbitals of Simple Molecules Michael Butler Georgia Tech Honor Challenge I commit to uphold the ideals of honor and integrity by refusing to betray the trust bestowed upon me as  a member of the Georgia Tech Community. Date Submitted:  6/16/10 Lab Partner:  Shivani Shah Lab Section/TA:  1312 A2/Lisa Vaughan 1
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Michael Butler 10/22/2010 Student Notes Chem 1312 Exp. 4 Molecular Modeling Software to Compute Molecular Orbitals Please include these items in your Lab Report. I. COVER PAGE- 5pts II. DATA/RESULTS- 53 pts A. MO Energy Diagram for N 2 & HCl (Can be hand-drawn) (4 pts) 2
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Michael Butler 10/22/2010 B. Data Tables of Orbital Energies for F 2 , O 2 , N 2 and HCl ( 8pts-2pts each) F 2 : MO # e's Plot #'s (1,2 or 3) Energy (eV) 8 0 2 -7.83 7 2 1 -16.1 6 2 3 -16.1 5 2 1 -18.5 4 2 3 -18.5 3 2 2 -18.8 2 2 2 -33.5 1 2 2 -41.7 O 2 : MO # e's Plot #'s (1,2 or 3) Energy (eV) 8 0 2 8.49 7 1 1 -12.7 6 1 3 -12.7 5 2 2 -15.6 4 2 1 -16.3 3 2 3 -16.3 2 2 2 -25.6 1 2 2 -37.9 N 2 : MO # e's Plot #'s (1,2 or 3) Energy (eV) 8 0 2 6.03 7 0 1 1.00 6 0 3 1.00 5 2 2 -14.3 4 2 1 -16.2 3 2 3 -16.2 2 2 2 -21.4 1 2 2 -41.4 HCl: 3
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Michael Butler 10/22/2010 MO # e's Plot #'s (1,2 or 3) Energy (eV) 5 0 2 1.87 4 2 1 -12.3 3 2 3 -12.3 2 2 2 -16.8 1 2 2 -37.0 C. Plots of Orbital Energies vs. “Plot Number” for F 2 , O 2 , N 2 and HCl, so that degenerate energy levels plot on either side of non-degenerate levels. (16 pts-4pts each) 4
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Michael Butler 10/22/2010 -One plot (F 2 , O 2 or N 2 )-paste in MO pictures from ArgusLab (7 pts) -One plot (F 2 , O 2 or N 2 )-Draw atomic orbitals that were combined to make that MO. (7 pts) -One plot (HCl)-Paste MO’s from ArgusLAb and hand draw atomic orbitals (7pts) D. Electrostatic & Electron Density ( ESP) Plots for N 2 and HCl ( 4pts-2 pts each) ESP-e - N 2 : ESP-e - HCl: III. DISCUSSION: (27 pt)- General Discussion (9 pts), 9 questions (2pt each) = (18 pts) The experiment was designed to use ArgusLab to generate molecular orbital information for  diatomic molecules and hydrochloric acid, including orbital energies and number of electrons in each  orbital, and to provide pictorial representation of different molecular orbitals for diatomic molecules and  hydrochloric acid as well 1 .  For the experiment, ArgusLab was used to generate the diatomic molecules  for oxygen, nitrogen, and fluorine and the molecule for hydrochloric acid.   Once the geometry was  optimized and the quantum mechanical equation solved, using the Schrodinger equation, the energies  for each molecular orbital for each molecule were calculated along with the number of electrons in each  orbital.   The molecular orbital energy diagram for dinitrogen, shown in parts A and C of the data 
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